REMARK Name = BDB010774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.047 -2.003 0.259 0.00 0.00 +0.106 A ATOM 2 C LIG 1 -0.742 -1.670 0.618 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -0.163 -2.346 1.681 0.00 0.00 +0.182 A ATOM 4 N LIG 1 1.115 -1.947 1.893 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 1.368 -1.032 0.979 0.00 0.00 +0.123 A ATOM 6 N LIG 1 -0.766 -3.300 2.406 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.006 -3.563 1.978 0.00 0.00 +0.202 A ATOM 8 N LIG 1 0.248 -0.800 0.191 0.00 0.00 -0.324 N ATOM 9 N LIG 1 -2.660 -2.989 0.954 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.662 -0.328 -0.645 0.00 0.00 +0.224 A ATOM 11 C LIG 1 -2.817 -1.428 -0.829 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -2.769 -1.992 -2.113 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.518 -1.432 -3.143 0.00 0.00 +0.060 A ATOM 14 CL LIG 1 -3.460 -2.094 -4.724 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -4.299 -0.324 -2.863 0.00 0.00 +0.134 A ATOM 16 N LIG 1 -4.382 0.248 -1.639 0.00 0.00 -0.219 NA BRANCH 10 18 ATOM 17 C LIG 1 -4.749 1.195 0.769 0.00 0.00 +0.279 C ATOM 18 O LIG 1 -3.720 0.223 0.623 0.00 0.00 -0.479 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 7 19 ATOM 19 C LIG 1 -2.717 -4.625 2.725 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -2.109 -5.213 3.769 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -1.191 -5.012 4.130 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -2.965 -6.119 4.258 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -2.767 -6.848 5.216 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -4.108 -6.091 3.499 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -3.904 -5.087 2.496 0.00 0.00 -0.051 NA ENDBRANCH 7 19 BRANCH 5 26 ATOM 26 C LIG 1 2.834 -0.374 0.879 0.00 0.00 +0.054 C ATOM 27 C LIG 1 3.812 -0.943 1.994 0.00 0.00 +0.019 C ATOM 28 C LIG 1 4.305 0.497 2.209 0.00 0.00 +0.003 C ATOM 29 C LIG 1 2.938 0.971 1.686 0.00 0.00 +0.019 C BRANCH 26 30 ATOM 30 C LIG 1 3.419 -0.481 -0.618 0.00 0.00 -0.034 A ATOM 31 C LIG 1 3.789 0.639 -1.391 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.277 0.515 -2.696 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.419 -0.743 -3.271 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.083 -1.874 -2.538 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.595 -1.741 -1.235 0.00 0.00 +0.004 A ENDBRANCH 26 30 ENDBRANCH 5 26 BRANCH 8 36 ATOM 36 C LIG 1 0.170 0.103 -0.945 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 0.221 1.604 -0.616 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -0.943 2.075 0.257 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -0.767 3.536 0.682 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.210 4.452 -0.425 0.00 0.00 -0.014 C ATOM 41 C LIG 1 1.240 4.859 -0.142 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -0.352 3.814 -1.811 0.00 0.00 +0.003 C ATOM 43 C LIG 1 0.289 2.429 -1.918 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 7